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IBS-ZINC01591830

 MMsINC code: MMs01771499
Type: Neutral
Formula: C12H22O2
SMILES:   O(C(=O)CCCCCCCCC=C)C
InChI:   InChI=1/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.306 g/mol  logS: -3.977  SlogP: 3.4662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0239761  Sterimol/B1: 2.68538  Sterimol/B2: 2.72004  Sterimol/B3: 2.85803
  Sterimol/B4: 3.26392  Sterimol/L: 19.3031 
 
 Surface and Volume Properties
  Accessible surface: 508.056  Positive charged surface: 387.201  Negative charged surface: 120.855  Volume: 231.25
  Hydrophobic surface: 412.638  Hydrophilic surface: 95.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.